3-amino-1-oxo-4-phenyl-6,7,8,9-tetrahydro-4H-chromeno[3,4-c]pyrrole-3a,9b-dicarbonitrile

C19H16N4O2 — CID 110875287

IUPAC3-amino-1-oxo-4-phenyl-6,7,8,9-tetrahydro-4H-chromeno[3,4-c]pyrrole-3a,9b-dicarbonitrile
SMILESN#CC12C(=O)N=C(N)C1(C#N)C(c1ccccc1)OC1=C2CCCC1
InChIInChI=1S/C19H16N4O2/c20-10-18-13-8-4-5-9-14(13)25-15(12-6-2-1-3-7-12)19(18,11-21)16(22)23-17(18)24/h1-3,6-7,15H,4-5,8-9H2,(H2,22,23,24)
InChIKeyCZTPWQSTQHNKBF-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.50
Rot. Bonds1

About 3-amino-1-oxo-4-phenyl-6,7,8,9-tetrahydro-4H-chromeno[3,4-c]pyrrole-3a,9b-dicarbonitrile

3-amino-1-oxo-4-phenyl-6,7,8,9-tetrahydro-4H-chromeno[3,4-c]pyrrole-3a,9b-dicarbonitrile (PubChem CID 110875287) has the molecular formula C19H16N4O2 and a molecular weight of 332.36 g/mol. Its IUPAC name is 3-amino-1-oxo-4-phenyl-6,7,8,9-tetrahydro-4H-chromeno[3,4-c]pyrrole-3a,9b-dicarbonitrile.

Molecular Properties

Compound Name3-amino-1-oxo-4-phenyl-6,7,8,9-tetrahydro-4H-chromeno[3,4-c]pyrrole-3a,9b-dicarbonitrile
PubChem CID110875287
Molecular FormulaC19H16N4O2
Molecular Weight332.36 g/mol
Exact Mass332.13
IUPAC Name3-amino-1-oxo-4-phenyl-6,7,8,9-tetrahydro-4H-chromeno[3,4-c]pyrrole-3a,9b-dicarbonitrile
SMILESN#CC12C(=O)N=C(N)C1(C#N)C(c1ccccc1)OC1=C2CCCC1
InChIInChI=1S/C19H16N4O2/c20-10-18-13-8-4-5-9-14(13)25-15(12-6-2-1-3-7-12)19(18,11-21)16(22)23-17(18)24/h1-3,6-7,15H,4-5,8-9H2,(H2,22,23,24)
InChIKeyCZTPWQSTQHNKBF-UHFFFAOYSA-N
XLogP2.50
TPSA112.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-oxo-4-phenyl-6,7,8,9-tetrahydro-4H-chromeno[3,4-c]pyrrole-3a,9b-dicarbonitrile?
The IUPAC name of 3-amino-1-oxo-4-phenyl-6,7,8,9-tetrahydro-4H-chromeno[3,4-c]pyrrole-3a,9b-dicarbonitrile (CID 110875287) is 3-amino-1-oxo-4-phenyl-6,7,8,9-tetrahydro-4H-chromeno[3,4-c]pyrrole-3a,9b-dicarbonitrile.
What is the SMILES notation for 3-amino-1-oxo-4-phenyl-6,7,8,9-tetrahydro-4H-chromeno[3,4-c]pyrrole-3a,9b-dicarbonitrile?
The canonical SMILES for 3-amino-1-oxo-4-phenyl-6,7,8,9-tetrahydro-4H-chromeno[3,4-c]pyrrole-3a,9b-dicarbonitrile is N#CC12C(=O)N=C(N)C1(C#N)C(c1ccccc1)OC1=C2CCCC1.
What is the InChIKey of 3-amino-1-oxo-4-phenyl-6,7,8,9-tetrahydro-4H-chromeno[3,4-c]pyrrole-3a,9b-dicarbonitrile?
The InChIKey is CZTPWQSTQHNKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2/c20-10-18-13-8-4-5-9-14(13)25-15(12-6-2-1-3-7-12)19(18,11-21)16(22)23-17(18)24/h1-3,6-7,15H,4-5,8-9H2,(H2,22,23,24).
What are the key properties of 3-amino-1-oxo-4-phenyl-6,7,8,9-tetrahydro-4H-chromeno[3,4-c]pyrrole-3a,9b-dicarbonitrile?
3-amino-1-oxo-4-phenyl-6,7,8,9-tetrahydro-4H-chromeno[3,4-c]pyrrole-3a,9b-dicarbonitrile has a molecular weight of 332.36 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-oxo-4-phenyl-6,7,8,9-tetrahydro-4H-chromeno[3,4-c]pyrrole-3a,9b-dicarbonitrile is sourced from PubChem (CID 110875287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).